iterations/neb0_image03_iter20.sci output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
#MD System 2.0
@Title neb0_image03
@Columns AsymmetricAtom
AtomicNumber int 0
Connections string {{}}
Fractional double {{0.0 0.0 0.0}}
Name string {{}}
Site int 1
Spin double 0.0
WyckoffPosition int -1
@end
@data
14 {} {0.848348990379 0.307092538865 0.0629171963947} Si1 1 0.0 1
14 {} {0.848762899202 0.385124332123 0.444641643333} Si2 2 0.0 1
14 {} {0.0982581071569 0.306999597169 0.193067048847} Si3 3 0.0 1
14 {} {0.0985013020336 0.383143230386 0.31785735492} Si4 4 0.0 1
14 {} {0.856148781223 0.541502696041 0.436498086471} Si5 5 0.0 1
14 {} {0.103332791357 0.537282725988 0.307060120859} Si6 6 0.0 1
14 {} {0.848333565301 0.458305873477 0.065635388341} Si7 7 0.0 1
14 {} {0.844800916522 0.229267705823 0.442169602455} Si8 8 0.0 1
14 {} {0.0991599942874 0.458280185432 0.192821189736} Si9 9 0.0 1
14 {} {0.094704660909 0.228560103851 0.313948130864} Si10 10 0.0 1
8 {} {0.356729476365 0.593745111062 0.520123649172} O1 11 0.0 1
14 {} {0.337130251739 0.658518924357 0.527412485286} Si11 12 0.0 1
8 {} {0.111912283239 0.589478872165 0.211425706954} O2 13 0.0 1
1 {} {0.0122403187573 0.593562187933 0.151316496085} H1 14 0.0 1
8 {} {0.333818135853 0.177812089669 0.541196990474} O3 15 0.0 1
1 {} {0.93298035466 0.174748778515 0.601658626713} H2 16 0.0 1
8 {} {0.0835795836659 0.176907859431 0.215950915525} O4 17 0.0 1
1 {} {0.182629426325 0.173333139218 0.155863881111} H3 18 0.0 1
14 {} {0.848610528415 0.30765710392 0.564401090561} Si12 19 0.0 1
14 {} {0.849104832234 0.383643979498 0.939025804088} Si13 20 0.0 1
14 {} {0.098522532988 0.308106161448 0.69390525555} Si14 21 0.0 1
14 {} {0.0994422591175 0.386176183367 0.812323532694} Si15 22 0.0 1
14 {} {0.848666575729 0.536853254996 0.950113265611} Si16 23 0.0 1
14 {} {0.0984380250879 0.541534713311 0.823000331665} Si17 24 0.0 1
14 {} {0.850105139521 0.464003017015 0.561816817343} Si18 25 0.0 1
14 {} {0.844829073152 0.228491656349 0.942730283545} Si19 26 0.0 1
14 {} {0.0992160555493 0.464446622835 0.692189467041} Si20 27 0.0 1
14 {} {0.094869780033 0.229414807859 0.814852394542} Si21 28 0.0 1
8 {} {0.361679493151 0.588777939373 0.0464071214542} O5 29 0.0 1
1 {} {0.26201927526 0.593567699786 0.10629887677} H4 30 0.0 1
8 {} {0.123181427551 0.597956985628 0.754164540183} O6 31 0.0 1
1 {} {0.0365411091663 0.624809008921 0.728935840868} H5 32 0.0 1
8 {} {0.333678196233 0.176942833838 0.0411315369116} O7 33 0.0 1
1 {} {0.932794368945 0.173439878137 0.101283865247} H6 34 0.0 1
8 {} {0.0838758555555 0.178590123256 0.714557964966} O8 35 0.0 1
1 {} {0.18329918229 0.175016083125 0.654628432856} H7 36 0.0 1
14 {} {0.348241726767 0.307075829256 0.0629915846996} Si22 37 0.0 1
14 {} {0.349012492312 0.384734796641 0.444100734171} Si23 38 0.0 1
14 {} {0.598336353347 0.307111716485 0.192965408625} Si24 39 0.0 1
14 {} {0.599195090594 0.383261578891 0.317751515001} Si25 40 0.0 1
14 {} {0.35370639794 0.540021863266 0.434451963376} Si26 41 0.0 1
14 {} {0.605949645601 0.538472505591 0.308686496122} Si27 42 0.0 1
14 {} {0.350684051348 0.458237774005 0.0666531723582} Si28 43 0.0 1
14 {} {0.344779252469 0.229047994117 0.442052172056} Si29 44 0.0 1
14 {} {0.600429816459 0.459015065665 0.195096729793} Si30 45 0.0 1
14 {} {0.59480906096 0.228653253677 0.313889907089} Si31 46 0.0 1
8 {} {0.852214458449 0.594451737655 0.525023042644} O9 47 0.0 1
1 {} {0.944508625895 0.621284845829 0.523233444075} H8 48 0.0 1
8 {} {0.614413012997 0.589654149233 0.21033594243} O10 49 0.0 1
1 {} {0.513518942297 0.593839482298 0.15104419974} H9 50 0.0 1
8 {} {0.833716280916 0.178105950068 0.541512391536} O11 51 0.0 1
1 {} {0.432948573432 0.174432171489 0.601410384781} H10 52 0.0 1
8 {} {0.583873904115 0.177015516234 0.21584620595} O12 53 0.0 1
1 {} {0.682837903736 0.173442400456 0.155670145599} H11 54 0.0 1
14 {} {0.348272530617 0.307395657267 0.564348731584} Si32 55 0.0 1
14 {} {0.349499841364 0.383680673871 0.939416477433} Si33 56 0.0 1
14 {} {0.598441396383 0.307838457179 0.693531419914} Si34 57 0.0 1
14 {} {0.599276659296 0.385765546491 0.812215813401} Si35 58 0.0 1
14 {} {0.349777958511 0.536653693629 0.951199480855} Si36 59 0.0 1
14 {} {0.597851505601 0.540352538996 0.822265877552} Si37 60 0.0 1
14 {} {0.349926875869 0.463266956596 0.562647214568} Si38 61 0.0 1
14 {} {0.344762664365 0.228481646494 0.942834658672} Si39 62 0.0 1
14 {} {0.600176046936 0.464164654789 0.692291772328} Si40 63 0.0 1
14 {} {0.594752544094 0.229247079185 0.814867318067} Si41 64 0.0 1
8 {} {0.862166717778 0.589374483487 0.0443357768289} O13 65 0.0 1
1 {} {0.762669583824 0.593631310058 0.104716546403} H12 66 0.0 1
8 {} {0.593260096303 0.595156442682 0.742447835663} O14 67 0.0 1
14 {} {0.599890696791 0.660040888972 0.741598165227} Si42 68 0.0 1
8 {} {0.833833266784 0.176971426254 0.0410814092731} O15 69 0.0 1
1 {} {0.432737071508 0.17339632213 0.101228727432} H13 70 0.0 1
8 {} {0.583726129892 0.178368093948 0.71473378395} O16 71 0.0 1
1 {} {0.683099142995 0.174935250286 0.654698059008} H14 72 0.0 1
7 {} {0.45740371867 0.684488622017 0.639904224246} N 73 0.0 1
1 {} {0.452659982996 0.726990653554 0.641593718521} H16 74 0.0 1
9 {} {0.803050444246 0.674488996304 0.72144973498} F4 75 0.0 1
9 {} {0.363013369972 0.679179810579 0.388957253602} F5 76 0.0 1
9 {} {0.55597878432 0.680568973752 0.877533945111} F3 77 0.0 1
9 {} {0.129859614411 0.668212136241 0.553825870374} F1 78 0.0 1
9 {} {0.436037850536 0.788503449064 0.657920904402} F2 79 0.0 1
9 {} {0.570497043501 0.76232792014 0.526560225773} F6 80 0.0 1
@end
@Columns Cell
Constraints string {a b c A B G}
Origin int {{0 0 0}}
Parameters double {{10.0 10.0 10.0 90.0 90.0 90.0}}
PrimitiveData double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
RotationMatrix double {{{1.0 0.0 0.0} {0.0 1.0 0.0} {0.0 0.0 1.0}}}
SpaceGroup string P1
SpaceGroupNumber int 1
ToCartesians double {{{10.0 0.0 0.0} {0.0 10.0 0.0} {0.0 0.0 10.0}}}
ToFractionals double {{{0.10000000000000001 0.0 0.0} {0.0 0.10000000000000001 0.0} {0.0 0.0 0.10000000000000001}}}
@end
@data
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@end
@Columns AsymmetricBond
Atom1 reference AsymmetricAtom
Atom2 reference AsymmetricAtom
Key int 0
Order int 0
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@end
@Columns Bond
AsymmetricBond reference AsymmetricBond
Atom1 reference Atom
Atom2 reference Atom
CellOffset2 int {{0 0 0}}
Key int 0
@end
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Color string {{#65d9f0}}
Criteria string {{}}
DisplayLine int 0
IeqJ int 1
IgtJ int 0
IltJ int 0
Length int 1
Name string {{}}
Table string {{}}
Type string atom
UseColor int 0
@end
@data
@end